Gaussian 09 GINC-KIMIK2063 CBGUSER 000220262 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 332.10569999999984 0 1 AuxInfo=1/0/N:19,16,17,14,11,12,15,10,8,13,7,9,18,1,5,6,3,4,2/E:(2,3)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28BrSO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s7;s8;s8;s1s9;s10;s13s14;s11;s12;s5s6s9;s16s17;s10;s11;s12;s14;s15;s16;s17;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30702.inp" -scrdir="/scratch/" chk=000220262.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000220262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 79 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 2 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 19 13 3 4 7 8 18 28 18 9 10 11 12 13 18 14 20 16 21 17 22 15 15 23 24 19 25 19 26 27 1.9026 1.4511 1.4544 1.7666 1.7281 1.3616 1.002 1.2093 1.3958 1.3962 1.4008 1.3974 1.4014 1.5024 1.4004 1.0978 1.396 1.0962 1.3995 1.1009 1.3992 1.3967 1.0912 1.0932 1.401 1.0887 1.3975 1.0896 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 3 3 3 4 4 7 18 2 2 9 2 2 11 7 7 13 7 7 14 8 8 16 8 8 17 1 1 9 10 10 15 13 13 14 11 11 19 12 12 19 5 5 6 16 16 17 2 2 2 2 2 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 7 8 7 8 8 28 9 10 10 11 12 12 13 18 18 14 20 20 16 21 21 17 22 22 9 15 15 15 23 23 14 24 24 19 25 25 19 26 26 6 9 9 17 27 27 120.1197 106.8762 110.135 106.2575 108.2845 103.9065 112.2325 122.6144 117.5657 119.791 119.2435 120.7183 120.017 119.6281 121.545 118.8208 120.4245 120.0539 119.5112 120.1048 120.0296 119.8612 119.9517 120.6245 119.4237 119.7729 119.4169 120.8101 120.1093 119.9733 119.916 119.2243 120.4895 120.285 119.8008 120.1217 120.076 119.9523 119.7491 120.2982 122.1527 110.1068 127.641 120.1627 119.8442 119.9926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3 3 4 4 8 8 3 3 4 4 7 7 28 28 2 2 10 10 2 2 9 9 2 2 12 12 2 2 11 11 7 7 18 18 7 7 13 13 7 7 20 20 8 8 21 21 8 8 22 22 1 1 9 9 10 10 23 23 11 11 25 25 12 12 26 26 2 2 2 2 2 2 2 2 2 2 2 2 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 18 18 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 9 10 9 10 9 10 11 12 11 12 11 12 6 9 13 18 13 18 14 20 14 20 16 21 16 21 17 22 17 22 1 15 1 15 5 6 5 6 15 23 15 23 19 25 19 25 19 26 19 26 14 24 14 24 13 24 13 24 17 27 17 27 16 27 16 27 -23.4006 154.6364 -152.7984 25.2386 93.0675 -88.8955 -146.246 32.0797 -13.0859 165.2397 99.5922 -82.0822 8.5119 -174.8577 179.2654 -1.6486 1.2706 -179.6435 -179.3228 -0.5031 -1.228 177.5917 179.5131 0.2854 1.1754 -178.0522 -179.4864 0.3789 -1.1737 178.6916 179.3835 -0.5124 0.2726 -179.6233 107.5207 -76.0824 -73.3862 103.0107 0.412 179.9844 -178.4141 1.1583 -0.4873 179.9551 178.7417 -0.816 0.4875 -179.7294 -179.3794 0.4037 179.8041 0.1993 -0.2996 -179.9044 0.3502 179.9559 -179.2224 0.3833 -0.1998 -179.9434 179.358 -0.3856 0.2 179.9433 -179.5819 0.1614 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 151 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 46466 LenC2= 8431 LenP2D= 27377. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 5.26D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00891 0.01347 0.01724 0.01809 0.02068 0.02087 0.02094 0.02095 0.02105 0.02106 0.02108 0.02110 0.02112 0.02114 0.02120 0.02122 0.02134 0.02194 0.02230 0.02612 0.04287 0.05288 0.10147 0.11065 0.13632 0.15255 0.15835 0.15929 0.15993 0.16000 0.16002 0.16007 0.16079 0.16094 0.16602 0.18536 0.19056 0.21151 0.21991 0.22063 0.22190 0.23946 0.24058 0.24773 0.25118 0.25325 0.25850 0.26698 0.28719 0.30696 0.32472 0.33691 0.33951 0.34139 0.34496 0.34684 0.34761 0.34872 0.34967 0.38025 0.41778 0.41946 0.42214 0.44581 0.45370 0.45729 0.45777 0.45918 0.45988 0.46153 0.47402 0.50618 0.52717 0.53061 0.61232 0.95125 0.98413 RFO step: Lambda=-8.20768275D-08. 1 2 3 0.00183235 0.00000161 0.00000000 0.00000095 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.69991 3.08663 3.09593 3.63375 3.59828 2.61120 1.88231 2.36331 2.66793 2.64756 2.65327 2.65280 2.68158 2.85892 2.66868 2.06893 2.67265 2.06942 2.67411 2.06805 2.66699 2.66713 2.06766 2.06619 2.67412 2.06916 2.67412 2.06892 2.07014 2.13289 1.86485 1.91199 1.83405 1.84866 1.85314 1.91669 2.11022 2.00733 2.16323 2.03025 2.07916 2.17239 2.02525 2.14374 2.11379 2.06563 2.08601 2.13098 2.04895 2.09791 2.13605 2.04304 2.11975 2.12035 2.10290 2.05440 2.12568 2.09439 2.09808 2.09070 2.09153 2.08917 2.10244 2.09595 2.08809 2.09912 2.10138 2.08327 2.09853 2.16371 1.93998 2.17755 2.10452 2.08901 2.08963 -0.39955 2.67044 -2.68897 0.38102 1.64012 -1.57307 -2.46767 0.61993 -0.13620 2.95139 1.80769 -1.38790 0.09080 -3.11507 3.10265 -0.06910 0.03928 -3.13246 -3.10154 0.00471 -0.03401 3.07224 3.10116 -0.01564 0.01679 -3.10001 -3.10165 0.05054 -0.01877 3.13343 3.10260 -0.01704 -0.00940 -3.12904 1.88701 -1.31947 -1.28622 1.79048 0.00535 -3.14144 -3.09994 0.03645 -0.00416 -3.13843 3.11205 -0.02221 0.00822 -3.13540 3.13921 -0.00441 -3.12914 0.02226 -0.00892 -3.14071 0.01508 -3.13639 -3.12133 0.01038 -0.00527 -3.13927 3.12895 -0.00505 0.00316 3.13716 -3.13639 -0.00239 -0.00001 0.00000 -0.00011 0.00004 0.00005 -0.00001 -0.00002 -0.00008 -0.00004 0.00001 0.00001 -0.00001 0.00008 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00012 -0.00020 0.00023 0.00023 -0.00010 -0.00005 -0.00008 -0.00010 -0.00003 -0.00003 -0.00004 0.00020 -0.00002 0.00007 -0.00002 0.00008 -0.00003 0.00007 0.00001 0.00001 0.00000 0.00000 0.00003 0.00003 0.00000 0.00002 0.00001 0.00002 0.00001 0.00006 0.00030 0.00012 -0.00007 -0.00053 0.00010 -0.00007 -0.00003 0.00011 -0.00016 0.00008 0.00009 0.00000 0.00003 -0.00003 -0.00008 0.00014 -0.00006 -0.00004 0.00007 -0.00004 -0.00005 0.00013 -0.00008 -0.00001 0.00015 -0.00014 -0.00001 -0.00001 0.00002 0.00010 -0.00003 -0.00007 -0.00003 0.00003 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00012 0.00008 0.00002 0.00002 -0.00004 0.00001 0.00020 -0.00012 0.00007 0.00012 0.00032 0.00142 0.00162 0.00160 0.00181 0.00149 0.00169 0.00005 -0.00019 0.00041 0.00062 0.00020 0.00041 -0.00035 -0.00028 -0.00016 -0.00009 0.00014 0.00006 -0.00007 -0.00016 -0.00019 -0.00021 0.00002 0.00000 -0.00006 -0.00001 -0.00028 -0.00023 -0.00055 -0.00080 -0.00033 -0.00058 -0.00007 0.00010 -0.00015 0.00002 0.00009 0.00005 0.00018 0.00014 0.00001 0.00000 0.00003 0.00002 -0.00015 -0.00011 -0.00020 -0.00016 0.00024 0.00020 0.00007 0.00004 -0.00006 -0.00005 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00004 0.00004 -0.00001 0.00002 0.00012 0.00003 0.00000 -0.00002 -0.00003 0.00003 0.00003 0.00000 0.00001 0.00005 -0.00004 0.00000 -0.00003 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00011 0.00001 0.00010 0.00000 -0.00009 0.00012 -0.00001 0.00001 -0.00004 0.00002 -0.00012 0.00010 0.00001 0.00005 0.00003 -0.00007 -0.00004 -0.00005 0.00008 -0.00001 -0.00003 0.00004 -0.00002 0.00003 -0.00002 0.00001 0.00007 -0.00008 0.00001 0.00000 -0.00001 0.00005 -0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00002 -0.00008 0.00007 0.00000 -0.00001 0.00001 -0.00038 -0.00047 -0.00025 -0.00034 -0.00020 -0.00029 0.00079 0.00075 0.00065 0.00061 0.00067 0.00063 -0.00015 0.00003 -0.00015 0.00000 -0.00005 0.00010 0.00020 0.00014 0.00011 0.00005 0.00002 -0.00010 0.00006 -0.00006 0.00003 0.00006 -0.00002 0.00001 0.00006 -0.00014 -0.00009 -0.00030 0.00005 0.00023 0.00022 0.00040 0.00003 -0.00016 0.00010 -0.00010 -0.00011 -0.00005 0.00001 0.00007 0.00002 0.00002 0.00000 -0.00001 0.00008 -0.00007 0.00028 0.00013 -0.00022 -0.00007 -0.00003 0.00013 0.00012 0.00003 0.00006 -0.00002 -0.00008 0.00001 -0.00007 0.00002 -0.00014 -0.00007 -0.00021 0.00025 0.00035 -0.00007 -0.00005 -0.00010 -0.00012 -0.00001 0.00000 -0.00004 0.00021 0.00003 0.00003 -0.00002 0.00005 -0.00001 0.00006 0.00003 0.00001 0.00002 0.00000 0.00002 0.00003 0.00000 0.00002 0.00000 0.00002 -0.00009 0.00007 0.00040 0.00012 -0.00016 -0.00041 0.00008 -0.00006 -0.00007 0.00013 -0.00028 0.00018 0.00011 0.00005 0.00006 -0.00010 -0.00012 0.00010 0.00002 -0.00005 0.00005 0.00001 -0.00006 0.00016 -0.00010 0.00000 0.00022 -0.00022 0.00000 -0.00001 0.00001 0.00015 -0.00005 -0.00010 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00020 0.00015 0.00002 0.00001 -0.00003 -0.00037 -0.00026 -0.00038 -0.00027 -0.00008 0.00003 0.00221 0.00237 0.00226 0.00242 0.00215 0.00232 -0.00010 -0.00016 0.00025 0.00062 0.00015 0.00052 -0.00015 -0.00014 -0.00005 -0.00004 0.00016 -0.00004 -0.00001 -0.00022 -0.00016 -0.00015 0.00001 0.00001 0.00000 -0.00016 -0.00037 -0.00052 -0.00050 -0.00057 -0.00011 -0.00018 -0.00004 -0.00006 -0.00005 -0.00008 -0.00002 0.00000 0.00019 0.00021 0.00004 0.00002 0.00003 0.00001 -0.00007 -0.00018 0.00008 -0.00003 0.00002 0.00014 0.00004 0.00016 0.00006 -0.00002 0.00005 -0.00003 -0.00007 0.00001 -0.00005 0.00003 3.69977 3.08655 3.09572 3.63401 3.59862 2.61114 1.88226 2.36321 2.66780 2.64756 2.65327 2.65276 2.68179 2.85895 2.66871 2.06891 2.67270 2.06941 2.67417 2.06809 2.66699 2.66714 2.06766 2.06621 2.67415 2.06916 2.67414 2.06892 2.07016 2.13280 1.86492 1.91239 1.83417 1.84850 1.85273 1.91678 2.11017 2.00726 2.16336 2.02997 2.07934 2.17250 2.02531 2.14380 2.11369 2.06551 2.08611 2.13100 2.04890 2.09796 2.13605 2.04297 2.11991 2.12025 2.10291 2.05462 2.12546 2.09440 2.09806 2.09071 2.09168 2.08912 2.10234 2.09593 2.08810 2.09913 2.10138 2.08327 2.09853 2.16375 1.93978 2.17771 2.10455 2.08902 2.08959 -0.39992 2.67018 -2.68934 0.38075 1.64005 -1.57304 -2.46546 0.62230 -0.13395 2.95381 1.80984 -1.38559 0.09071 -3.11522 3.10290 -0.06847 0.03943 -3.13194 -3.10169 0.00457 -0.03406 3.07220 3.10132 -0.01568 0.01677 -3.10023 -3.10181 0.05039 -0.01877 3.13344 3.10260 -0.01719 -0.00977 -3.12956 1.88651 -1.32004 -1.28633 1.79030 0.00532 -3.14151 -3.09998 0.03638 -0.00418 -3.13843 3.11224 -0.02201 0.00826 -3.13538 3.13924 -0.00440 -3.12921 0.02207 -0.00884 -3.14074 0.01510 -3.13625 -3.12128 0.01055 -0.00521 -3.13929 3.12900 -0.00509 0.00309 3.13717 -3.13644 -0.00236 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000019 0.007205 0.001832 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.924408e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 2 2 2 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 19 13 3 4 7 8 18 28 18 9 10 11 12 13 18 14 20 16 21 17 22 15 15 23 24 19 25 19 26 27 1.9579 1.6334 1.6383 1.9229 1.9041 1.3818 0.9961 1.2506 1.4118 1.401 1.4041 1.4038 1.419 1.5129 1.4122 1.0948 1.4143 1.0951 1.4151 1.0944 1.4113 1.4114 1.0942 1.0934 1.4151 1.0949 1.4151 1.0948 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 3 3 3 4 4 7 18 2 2 9 2 2 11 7 7 13 7 7 14 8 8 16 8 8 17 1 1 9 10 10 15 13 13 14 11 11 19 12 12 19 5 5 6 16 16 17 2 2 2 2 2 2 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 7 8 7 8 8 28 9 10 10 11 12 12 13 18 18 14 20 20 16 21 21 17 22 22 9 15 15 15 23 23 14 24 24 19 25 25 19 26 26 6 9 9 17 27 27 122.2056 106.8481 109.5491 105.0832 105.9205 106.1769 109.8183 120.9069 115.0115 123.9439 116.3248 119.1271 124.4688 116.0386 122.8274 121.1111 118.3521 119.5196 122.096 117.3959 120.2016 122.3864 117.0574 121.4527 121.4871 120.4874 117.7087 121.7924 119.9999 120.211 119.7884 119.836 119.7005 120.4611 120.0893 119.6387 120.2707 120.4002 119.3626 120.2371 123.9712 111.1528 124.7645 120.5804 119.6915 119.7267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3 3 4 4 8 8 3 3 4 4 7 7 28 28 2 2 10 10 2 2 9 9 2 2 12 12 2 2 11 11 7 7 18 18 7 7 13 13 7 7 20 20 8 8 21 21 8 8 22 22 1 1 9 9 10 10 23 23 11 11 25 25 12 12 26 2 2 2 2 2 2 2 2 2 2 2 2 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 18 18 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 18 18 18 18 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 9 10 9 10 9 10 11 12 11 12 11 12 6 9 13 18 13 18 14 20 14 20 16 21 16 21 17 22 17 22 1 15 1 15 5 6 5 6 15 23 15 23 19 25 19 25 19 26 19 26 14 24 14 24 13 24 13 24 17 27 17 27 16 27 16 -22.8925 153.0049 -154.0664 21.8311 93.9721 -90.1304 -141.3869 35.5192 -7.8039 169.1022 103.5731 -79.5208 5.2026 -178.4801 177.7685 -3.9589 2.2508 -179.4767 -177.7051 0.2698 -1.9485 176.0265 177.6834 -0.8959 0.9619 -177.6175 -177.7116 2.896 -1.0755 179.5321 177.7659 -0.9761 -0.5387 -179.2806 108.1177 -75.6 -73.6952 102.5871 0.3066 -179.9915 -177.6133 2.0886 -0.2386 -179.8188 178.3075 -1.2728 0.4711 -179.6449 179.8632 -0.2527 -179.2868 1.2751 -0.5113 -179.9494 0.8642 -179.702 -178.8389 0.5948 -0.302 -179.8671 179.2756 -0.2895 0.1812 179.7462 -179.7018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.10569999999984 AuxInfo=1/0/N:19,16,17,14,11,12,15,10,8,13,7,9,18,1,5,6,3,4,2/E:(2,3)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28BrSO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s7;s8;s8;s1s9;s10;s13s14;s11;s12;s5s6s9;s16s17;s10;s11;s12;s14;s15;s16;s17;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.637967 0.000000 5.583479 1.451072 0.000000 6.681763 1.454384 2.517716 0.000000 3.224906 3.889174 3.099729 5.013690 0.000000 3.741480 3.505634 2.964004 4.941058 2.251482 0.000000 4.174323 1.766635 2.591333 2.583572 3.355530 3.257568 0.000000 6.273839 1.728064 2.611163 2.584267 4.925248 3.694328 2.752205 0.000000 2.869069 2.779830 2.993107 3.848893 2.348964 2.436927 1.395817 3.607917 0.000000 4.685014 2.711680 3.820669 2.882173 4.538028 4.559131 1.396187 3.501926 2.415396 0.000000 7.345248 2.704341 3.820738 2.888270 6.250179 5.047992 3.630636 1.400780 4.698523 3.914884 0.000000 6.138022 2.721394 3.029441 3.867572 4.835997 3.074957 3.468861 1.397403 3.845794 4.432366 2.423506 0.000000 1.902595 4.070580 4.375905 4.959290 3.040722 3.385188 2.417874 4.802168 1.401358 2.782419 5.741973 5.005689 0.000000 4.167350 4.029407 4.981679 4.258547 4.933652 5.131215 2.427076 4.727734 2.798968 1.400396 5.125833 5.472683 2.411854 0.000000 2.862302 4.573391 5.212421 5.134779 4.325163 4.658248 2.808123 5.274048 2.435211 2.423725 5.930216 5.719357 1.399220 1.396740 0.000000 8.162437 4.005971 4.975823 4.276363 7.274853 5.749956 4.811219 2.423335 5.725535 5.062774 1.395970 2.800146 6.684351 6.130832 6.868639 0.000000 7.096264 4.019116 4.398882 4.992474 6.103938 4.126933 4.691940 2.421557 5.050486 5.474640 2.796967 1.399451 6.064720 6.425389 6.688853 2.425548 0.000000 3.088606 3.141111 2.672381 4.452495 1.361648 1.209318 2.529731 3.838219 1.502351 3.805058 5.159381 3.650431 2.500140 4.300895 3.797208 6.084077 4.871163 0.000000 8.048414 4.522781 5.207593 5.155171 7.209976 5.366611 5.248173 2.794883 5.870836 5.739050 2.419824 2.421630 6.822656 6.713317 7.206305 1.401012 1.397478 5.961212 0.000000 5.782502 2.831344 4.133055 2.477855 5.412629 5.368981 2.165605 3.522285 3.411351 1.097831 3.577310 4.687041 3.879950 2.163554 3.414676 4.757262 5.641466 4.692501 5.668872 0.000000 7.734407 2.848902 4.119325 2.468988 6.639892 5.753782 3.750094 2.168102 5.009777 3.737262 1.096178 3.416744 5.992002 4.983187 5.990027 2.161976 3.892979 5.663945 3.413490 3.114724 0.000000 5.544372 2.891485 2.717269 4.244464 4.019096 2.123430 3.472996 2.175330 3.481317 4.660975 3.425809 1.100898 4.667177 5.605153 5.612267 3.900960 2.164295 2.894709 3.415654 5.112436 4.331912 0.000000 5.021298 4.874171 5.932507 4.858826 5.991982 6.208057 3.413938 5.497608 3.890074 2.162997 5.669495 6.333801 3.403082 1.091158 2.159098 6.611795 7.191411 5.392018 7.313058 2.486413 5.379786 6.572535 0.000000 2.975627 5.666496 6.276699 6.189094 5.086041 5.501447 3.901357 6.320801 3.426611 3.416377 6.927108 6.708968 2.169158 2.164753 1.093238 7.796449 7.604641 4.668793 8.103601 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5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.21442 0.79532 1.18792 1.15601 1.32817 0.37136 0.33360 0.48650 0.01679 0.01537 0.02046 0.74088 1.22760 0.97482 1.00586 1.13740 0.45990 1.80036 1.80061 1.80001 0.20799 0.20684 0.20826 0.76147 0.76454 0.74815 0.46564 0.20853 0.44514 1.13251 0.85908 0.95317 1.03469 1.23604 1.02684 1.15471 0.44051 0.30016 0.41006 1.13252 0.85908 0.95426 1.02836 1.23993 1.02337 1.15194 0.44590 0.31725 0.40908 1.13232 0.85939 0.95359 0.87615 1.20098 1.10602 1.15624 0.41078 0.31209 0.36281 1.13245 0.85921 0.97179 0.84976 1.09171 1.18713 1.13269 0.29421 0.31692 0.36599 1.17425 0.81369 0.74132 0.55357 0.86033 0.94431 0.85424 0.08241 0.09065 0.12929 1.17421 0.81383 0.74139 0.52579 0.86548 0.94878 0.86565 0.06369 0.02389 0.06713 1.17426 0.81377 0.75663 0.39212 0.88453 0.90451 0.84476 -0.20408 -0.03555 0.00854 1.17436 0.81400 0.75490 0.53312 0.88771 0.93027 0.80632 0.10609 0.08290 0.12410 1.17438 0.81402 0.75470 0.54131 0.85365 0.93002 0.83486 0.03700 0.19452 0.13162 1.17438 0.81396 0.75750 0.54255 0.88148 0.92389 0.81217 0.11183 0.11629 0.08563 1.17443 0.81387 0.74224 0.72058 0.84197 0.87708 0.84960 0.06402 0.04555 0.20122 1.17439 0.81410 0.75862 0.51917 0.86708 0.94636 0.80512 0.03083 0.14045 0.15527 1.17438 0.81403 0.75876 0.52354 0.89870 0.90216 0.82051 0.16534 -0.04508 0.19239 1.17438 0.81413 0.75678 0.51279 0.87352 0.92113 0.82800 0.13535 0.07573 0.11624 1.17438 0.81411 0.75727 0.51840 0.85896 0.93029 0.83245 0.05222 0.12735 0.16332 1.17452 0.81378 0.80273 0.26719 0.78918 0.91548 0.77718 0.12711 0.15830 0.13327 1.17442 0.81411 0.76042 0.52918 0.87388 0.90424 0.83105 0.15978 -0.01409 0.18634 0.50660 0.21142 0.50859 0.21409 0.50069 0.18958 0.51454 0.23375 0.51151 0.22757 0.51722 0.23935 0.51643 0.23678 0.51715 0.24195 0.46488 0.14183 0.2444 -1.5361 4.6879 4.9392 -110.1893 -113.2250 -136.2258 1.0334 6.3906 -7.7734 9.6907 6.6550 -16.3457 1.0334 6.3906 -7.7734 125.0890 -22.3081 26.8362 2.6003 -18.3793 47.0420 21.8415 10.5926 3.3362 18.5631 -4527.7885 -1382.4371 -1215.2583 164.7625 212.5690 163.9475 -141.2454 176.2994 -73.3002 -902.7745 -918.5611 -439.3960 -39.1544 82.0797 82.1954 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.10569999999984 AuxInfo=1/0/N:19,16,17,14,11,12,15,10,8,13,7,9,18,1,5,6,3,4,2/E:(2,3)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28BrSO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s7;s8;s8;s1s9;s10;s13s14;s11;s12;s5s6s9;s16s17;s10;s11;s12;s14;s15;s16;s17;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.849130 0.000000 5.837537 1.633372 0.000000 6.998706 1.638297 2.864309 0.000000 3.389765 3.988429 3.136365 5.290484 0.000000 3.883122 3.586666 3.085689 5.204478 2.324778 0.000000 4.234000 1.922900 2.861134 2.832155 3.424898 3.287066 0.000000 6.632833 1.904126 2.893959 2.832155 5.158724 3.837225 3.059972 0.000000 2.943845 2.911973 3.188381 4.107049 2.388905 2.451633 1.411806 3.901509 0.000000 4.776607 2.817536 4.065094 3.006393 4.640342 4.606491 1.401031 3.774049 2.482945 0.000000 7.734701 2.822804 4.052804 2.999120 6.474137 5.209780 3.932420 1.404052 5.002830 4.216892 0.000000 6.489169 2.863308 3.259168 4.123384 5.041961 3.219529 3.720834 1.403802 4.107875 4.665028 2.484560 0.000000 1.957907 4.205540 4.582111 5.183605 3.129079 3.439828 2.401194 5.106738 1.419032 2.819695 6.076066 5.293424 0.000000 4.229826 4.150945 5.225955 4.385209 5.043872 5.186698 2.415859 5.021237 2.861184 1.412203 5.467087 5.738961 2.442499 0.000000 2.897386 4.703131 5.438036 5.308158 4.426645 4.711055 2.783253 5.577976 2.472985 2.445295 6.279774 6.002652 1.411308 1.411382 0.000000 8.615690 4.144576 5.210220 4.400958 7.526249 5.942916 5.137400 2.408124 6.071683 5.404858 1.414305 2.851086 7.080002 6.535368 7.288571 0.000000 7.527832 4.170173 4.625546 5.222810 6.349035 4.324299 4.976690 2.404237 5.364094 5.755274 2.844075 1.415080 6.425871 6.759581 7.051278 2.458131 0.000000 3.218064 3.243363 2.788872 4.723977 1.381790 1.250611 2.568611 4.071497 1.512877 3.873994 5.394698 3.872457 2.553619 4.374022 3.859105 6.356019 5.140202 0.000000 8.519593 4.672820 5.439617 5.332823 7.469424 5.574353 5.565636 2.769905 6.218969 6.066045 2.451424 2.455919 7.227585 7.107323 7.627117 1.415084 1.415082 6.246217 0.000000 5.870693 2.864536 4.322148 2.480007 5.479367 5.381633 2.161735 3.718534 3.457170 1.094829 3.821172 4.850121 3.913284 2.199090 3.450733 5.042972 5.850935 4.729608 5.929360 0.000000 8.066807 2.900790 4.293834 2.460331 6.809269 5.865251 4.000233 2.171982 5.258174 4.010138 1.095089 3.461696 6.271693 5.295697 6.297859 2.204229 3.938289 5.839857 3.458851 3.359114 0.000000 5.829802 2.992689 2.913888 4.500383 4.199915 2.251782 3.635399 2.184385 3.661137 4.802220 3.470257 1.094367 4.870528 5.772942 5.799083 3.945322 2.194947 3.078857 3.455945 5.190178 4.352878 0.000000 5.069597 4.994859 6.181777 4.949952 6.104983 6.265099 3.413628 5.785203 3.955246 2.178650 6.017688 6.597479 3.432969 1.094158 2.173377 7.032668 7.527168 5.468087 7.718087 2.544787 5.713758 6.735736 0.000000 2.968853 5.796396 6.495383 6.354855 5.182615 5.550840 3.876559 6.623811 3.455612 3.439128 7.286617 6.994459 2.171721 2.179935 1.093380 8.237001 7.979996 4.724742 8.546268 4.363993 7.296087 6.767907 2.509279 0.000000 9.539377 4.997390 6.149731 4.962971 8.544055 7.017839 5.966639 3.406170 6.995416 6.040424 2.175046 3.945992 7.939805 7.135056 8.008532 1.094950 3.449941 7.383861 2.182541 5.529209 2.542577 5.040235 7.496651 8.921304 0.000000 7.735693 5.035330 5.258444 6.216733 6.638087 4.450218 5.718482 3.401413 5.880285 6.586435 3.938890 2.172650 6.881039 7.492577 7.619292 3.449617 1.094824 5.454510 2.182076 6.792288 5.033053 2.523595 8.300167 8.493389 4.353799 0.000000 9.387092 5.768143 6.496994 6.383744 8.459289 6.462674 6.614996 3.865378 7.223750 7.067789 3.441487 3.445154 8.174044 8.047202 8.550360 2.176747 2.177127 7.219242 1.095473 6.916091 4.366796 4.359970 8.609908 9.423735 2.509664 2.509626 0.000000 4.026362 4.528286 3.399283 5.898124 0.996074 2.422032 4.256552 5.538226 3.262581 5.541527 6.905797 5.230893 4.032646 6.006243 5.373676 7.873766 6.470784 1.958262 7.684367 6.338598 7.328345 4.276944 7.077036 6.103671 8.924379 6.633390 8.631193 0.000000 0.4896692 0.1623975 0.1537202 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 212 212 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 46466 LenC2= 8307 LenP2D= 26755. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 6.07D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1211.19569917397 -1211.03804061473 0.157658559240 -1211.60145206649 -0.563411451757 -1211.59869819786 0.002753868630 -1211.71841714595 -0.119718948092 -1211.79092803802 -0.072510892072 -1211.79289046540 -0.001962427382 -1211.79322804043 -0.000337575023 -1211.79328681295 -0.000058772523 -1211.79328794218 -0.000001129230 -1211.79328839550 -0.000000453327 -1211.79328843983 -0.000000044324 -1211.79328844689 -0.000000007062 -1211.79328844771 -0.000000000823 -1211.79328844787 -0.000000000158 -1211.79328844793 -0.000000000057 -1211.79328845 16 1.200176123185e+03 -5.968521400894e+03 1.992769299121e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=285086515. IVT= 162477 IEndB= 162477 NGot= 402653184 MDV= 122746677 LenX= 122746677 LenY= 122699147 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.61634093e-02 -6.04362396e-01 1.84434479e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 16 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.014246772 0.011487923 0.008967045 -0.007369183 -0.005137970 0.102837429 -0.034654613 0.158728095 -0.091213300 0.037166093 -0.152651105 -0.091196935 -0.016449319 0.005333261 -0.022331998 0.043564305 0.036153147 0.031195979 -0.037710491 -0.017931488 0.032185181 0.049471543 0.007433632 0.042497606 0.002452824 0.015063094 -0.001810608 0.008622139 -0.014421527 -0.003093215 -0.003713894 -0.016664596 -0.008419416 -0.011745910 0.018053124 -0.004605097 0.002540793 -0.007215602 -0.001641264 0.000791039 -0.007971462 0.000272080 -0.009029309 -0.001925013 0.006660195 0.005603558 -0.003475702 0.002238967 -0.000043057 0.006563024 0.002206408 -0.029277251 -0.024077256 -0.020712177 0.008842871 -0.000109631 0.007724138 -0.000139015 0.002696179 -0.000871090 -0.001177553 0.000710347 -0.001041240 0.002190235 -0.004100675 0.000708473 -0.000414798 -0.001802704 0.000543872 -0.000551506 0.000757586 0.000259533 0.002338138 -0.003334195 0.000288157 0.000002512 0.003118268 0.001134729 0.002566663 0.000427233 0.002200363 0.000369957 -0.005705987 0.005016184 0.158728095 0.033579573 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1211.87215714996 -1211.87226247731 -0.000105327349 -1211.87226173599 0.000000741316 -1211.87226289639 -0.000001160403 -1211.87226301571 -0.000000119314 -1211.87226311837 -0.000000102665 -1211.87226312156 -0.000000003186 -1211.87226312170 -0.000000000141 -1211.87226312175 -0.000000000048 -1211.87226312172 0.000000000025 -1211.87226312 10 1.198137509664e+03 -5.845673418368e+03 1.932941714185e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=285086515. IVT= 162477 IEndB= 162477 NGot= 402653184 MDV= 122746677 LenX= 122746677 LenY= 122699147 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.299047 -18.826361 -18.787130 -18.766893 -18.766263 -10.066691 -9.998976 -9.980656 -9.977695 -9.964841 -9.952813 -9.951629 -9.950393 -9.938460 -9.935147 -9.934332 -9.933473 -9.932662 -7.890921 -5.910802 -5.908886 -5.907984 -1.037371 -0.971764 -0.957210 -0.881148 -0.840071 -0.808671 -0.779039 -0.742890 -0.722010 -0.707581 -0.704370 -0.654265 -0.630087 -0.584276 -0.575103 -0.572757 -0.549397 -0.512024 -0.496923 -0.469114 -0.466754 -0.446316 -0.439240 -0.433218 -0.430298 -0.415707 -0.414160 -0.403412 -0.401130 -0.391928 -0.378124 -0.376328 -0.359629 -0.351874 -0.348322 -0.343398 -0.330792 -0.307249 -0.291385 -0.281192 -0.273948 -0.259914 -0.257830 -0.255034 -0.252013 -0.244995 -0.242643 -0.240438 -0.237642 -0.099784 -0.087625 -0.086395 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1.179420 1.223950 1.264503 1.358488 1.402972 1.417676 1.462150 1.537338 1.675398 1.678776 5.069991 5.117130 5.188999 7.427021 7.900603 22.223570 22.268141 22.476929 22.509994 22.527111 22.530593 22.540821 22.609884 22.624466 22.649203 22.657228 22.751971 22.759072 41.416766 41.444428 41.473839 41.518028 191.717474 121.097994 29.115477 29.116704 29.118821 29.118909 15.956748 15.956650 15.952899 15.953062 15.953571 15.954716 15.955587 15.954161 15.954731 15.954336 15.956071 15.956168 15.955964 18.406320 17.468151 17.474610 17.476113 2.516126 2.580080 2.853465 2.835440 1.457269 1.541073 0.972871 1.724337 1.765186 1.496856 1.627927 2.182612 1.865295 1.560151 1.539243 1.637832 1.783353 1.379932 1.342313 1.469073 1.568213 1.451446 2.096249 1.550512 2.067368 1.345410 1.234016 1.577512 1.705526 2.064425 1.298170 1.464042 1.480039 1.151036 1.931869 1.556223 1.406438 1.036405 2.214816 1.357024 0.900856 1.234722 2.028273 1.475652 1.758628 1.790470 2.006020 2.275237 2.103961 1.840128 1.954737 2.008318 2.023257 2.110282 1.431688 1.953640 2.632251 2.586930 2.719689 1.110307 0.613015 0.370342 0.795566 1.693179 1.780989 1.450707 1.345628 1.181395 1.219883 1.592157 1.360324 1.981176 1.433874 1.700038 1.411487 1.147939 0.962382 1.226785 1.359023 1.322064 1.824971 1.347252 1.437031 1.425917 1.313008 1.672690 1.613660 1.544763 1.436081 1.654202 1.537473 1.802126 1.574339 1.559740 1.946576 1.631778 1.765316 1.735363 1.738234 1.610440 1.881946 1.698406 1.762284 1.735674 1.975642 1.882582 2.054280 1.901858 1.807069 2.155772 1.875858 2.126403 1.572414 1.978846 1.712290 1.965975 2.564870 2.385749 1.722310 2.222356 2.349641 2.539867 2.348192 3.116370 2.989930 2.512926 2.057016 2.277911 2.403447 2.054572 2.193533 2.445365 2.307816 2.780152 2.624087 2.548323 2.354573 2.561895 2.676564 2.527492 2.682007 2.600001 2.874568 2.748387 2.818644 2.805838 2.910860 2.922364 2.898827 2.930890 2.875872 2.945030 2.932193 2.974256 3.254354 2.949800 3.101729 2.953483 2.821510 2.706210 2.678718 2.851685 2.914452 2.712924 2.780278 2.874602 4.349261 3.293653 3.167207 4.609173 5.064256 5.140000 13.874979 13.810038 13.871742 27.964110 5.350042 57.404879 57.406203 57.398430 57.403419 57.400339 57.405427 57.405264 57.394607 57.394037 57.394848 57.397523 57.383927 57.384906 105.857553 105.853628 105.848266 105.842602 495.495241 1.198137509664D+03 PT4154S Wed Dec 6 04:39:11 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br S O O O O C C C C C C C C C C C C C H H H H H H H H H 0.074077 1.036009 -0.547772 -0.561680 -0.370382 -0.201856 -0.244065 -0.089843 0.460502 -0.213787 -0.266090 -0.219666 -0.330561 -0.211381 -0.204729 -0.208058 -0.228752 0.041279 -0.219322 0.281982 0.277326 0.309727 0.251713 0.260924 0.243434 0.246786 0.240894 0.393292 0.00000 -10.06669 -9.99898 -9.98066 -9.97770 -9.96484 -9.95281 -9.95163 -9.95039 -9.93846 -9.93515 -9.93433 -9.93347 -9.93266 -7.89092 -5.91080 -5.90889 -5.90798 -1.03737 -0.97176 -0.95721 -0.88115 -0.84007 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129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.29905 -18.82636 -18.78713 -18.76689 -18.76626 -10.06669 -9.99898 -9.98066 -9.97770 -9.96484 -9.95281 -9.95163 -9.95039 -9.93846 -9.93515 -9.93433 -9.93347 -9.93266 -7.89092 -5.91080 -5.90889 -5.90798 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-0.01874 0.10993 1.17430 0.81386 0.75637 0.41892 0.87601 0.89922 0.84049 -0.20142 -0.04920 0.04560 1.17437 0.81404 0.75621 0.53864 0.89299 0.92509 0.80041 0.10400 0.07361 0.14265 1.17439 0.81407 0.75597 0.55247 0.85393 0.92852 0.82950 0.02425 0.18813 0.15506 1.17440 0.81402 0.75867 0.55124 0.89250 0.91312 0.80586 0.12047 0.10655 0.10227 1.17452 0.81389 0.74493 0.72377 0.82294 0.86386 0.83689 0.06523 0.05710 0.20368 1.17442 0.81412 0.75941 0.53201 0.86497 0.94276 0.79355 0.02692 0.14057 0.16668 1.17440 0.81407 0.75934 0.51953 0.90449 0.89231 0.81308 0.16445 -0.05438 0.19951 1.17442 0.81415 0.75769 0.52382 0.87428 0.91279 0.81392 0.13142 0.07886 0.12603 1.17443 0.81414 0.75841 0.52667 0.85815 0.92249 0.81942 0.03672 0.13428 0.17475 1.17461 0.81384 0.80185 0.29031 0.77595 0.89534 0.76784 0.13487 0.15129 0.12583 1.17444 0.81416 0.75968 0.53006 0.88213 0.89176 0.82157 0.15327 -0.00321 0.19104 0.50446 0.19958 0.50524 0.20282 0.50257 0.18132 0.51246 0.23499 0.51059 0.22777 0.51401 0.24429 0.51369 0.24229 0.51444 0.24803 0.46942 0.13643 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br S O O O O C C C C C C C C C C C C C H H H H H H H H H 0.056739 0.849475 -0.511490 -0.532646 -0.362151 -0.225598 -0.188946 -0.026873 0.425867 -0.222009 -0.276309 -0.239094 -0.306822 -0.215422 -0.186801 -0.207395 -0.219464 0.068269 -0.214903 0.295953 0.291939 0.316104 0.252549 0.261639 0.241700 0.244018 0.237521 0.394151 0.00000 1.07856331e-01 -5.53412095e-01 1.91030920e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2741 -1.4066 4.8555 5.0626 -108.3468 -113.4313 -138.2603 2.1124 6.6722 -7.8955 11.6660 6.5815 -18.2475 2.1124 6.6722 -7.8955 148.2946 -15.0226 28.7396 3.8710 -20.9455 52.5044 26.5194 11.6816 4.9515 20.6403 -5040.1123 -1436.6677 -1236.0656 163.6002 218.4059 168.7683 -158.0781 171.6305 -74.9795 -998.2080 -1028.0820 -456.4682 -36.0077 83.8866 85.4072 0 -1211.8722631 5.988E-9 3.703E-5 8.6733783,4.8931943,-13.5665726,1.5705077,4.9606322,-5.8700775 C01[X(C13H9Br1O4S1)] 0.1078563 -0.5534121 1.9103092 @ 0.000012638 -0.000005775 -0.000008748 0.000019444 -0.000079216 -0.000115214 -0.000004287 -0.000015057 -0.000013347 -0.000010365 0.000088063 0.000061556 0.000006125 -0.000005395 -0.000007838 -0.000053254 -0.000050354 -0.000048714 -0.000077399 0.000027790 0.000053184 0.000047813 0.000041291 0.000063056 0.000087390 -0.000038406 -0.000054517 0.000035874 -0.000029417 -0.000020211 -0.000023552 -0.000023045 -0.000032839 -0.000030600 -0.000019358 -0.000022011 -0.000122320 0.000034322 0.000070381 -0.000013697 -0.000007304 0.000016499 0.000040716 -0.000003853 -0.000038248 0.000011969 -0.000008700 0.000009529 0.000009443 0.000016862 0.000012780 0.000068761 0.000072814 0.000043396 0.000000233 0.000008702 0.000000337 -0.000001983 0.000002553 0.000003977 0.000007441 0.000001530 0.000007508 -0.000001700 0.000006763 0.000002032 0.000001928 -0.000004148 0.000001058 -0.000001280 -0.000005347 0.000007852 0.000002498 0.000003499 0.000003227 -0.000002280 0.000006526 -0.000001661 0.000002481 0.000009336 0.000005983 -0.000012037 -0.000024678 0.000000990 332.10569999999984 AuxInfo=1/0/N:19,16,17,14,11,12,15,10,8,13,7,9,18,1,5,6,3,4,2/E:(2,3)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28BrSO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s7;s8;s8;s1s9;s10;s13s14;s11;s12;s5s6s9;s16s17;s10;s11;s12;s14;s15;s16;s17;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000220262 EM64L-G09RevD.01 6-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H9BrO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.10569999999984 0 1 AuxInfo=1/0/N:19,16,17,14,11,12,15,10,8,13,7,9,18,1,5,6,3,4,2/E:(2,3)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28BrSO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s7;s8;s8;s1s9;s10;s13s14;s11;s12;s5s6s9;s16s17;s10;s11;s12;s14;s15;s16;s17;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17879.inp" -scrdir="/scratch/" chk=000220262-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000220262 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 79 32 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000270 0.000076 0.104751 0.032633 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.430649e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1502.7219154028 217 499 217 71 71 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.10569999999984 AuxInfo=1/0/N:19,16,17,14,11,12,15,10,8,13,7,9,18,1,5,6,3,4,2/E:(2,3)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28BrSO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s7;s8;s8;s1s9;s10;s13s14;s11;s12;s5s6s9;s16s17;s10;s11;s12;s14;s15;s16;s17;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.849130 0.000000 5.837537 1.633373 0.000000 6.998706 1.638297 2.864309 0.000000 3.389765 3.988429 3.136365 5.290484 0.000000 3.883122 3.586666 3.085689 5.204478 2.324777 0.000000 4.234001 1.922900 2.861135 2.832154 3.424899 3.287066 0.000000 6.632833 1.904126 2.893960 2.832156 5.158724 3.837225 3.059972 0.000000 2.943845 2.911972 3.188381 4.107048 2.388905 2.451633 1.411806 3.901508 0.000000 4.776607 2.817537 4.065095 3.006394 4.640342 4.606491 1.401031 3.774050 2.482945 0.000000 7.734701 2.822805 4.052805 2.999120 6.474137 5.209780 3.932420 1.404052 5.002830 4.216893 0.000000 6.489169 2.863308 3.259169 4.123384 5.041961 3.219529 3.720834 1.403802 4.107875 4.665029 2.484560 0.000000 1.957906 4.205540 4.582112 5.183605 3.129079 3.439827 2.401195 5.106738 1.419033 2.819695 6.076066 5.293424 0.000000 4.229825 4.150945 5.225955 4.385209 5.043873 5.186697 2.415859 5.021237 2.861184 1.412202 5.467087 5.738961 2.442499 0.000000 2.897386 4.703130 5.438036 5.308158 4.426646 4.711055 2.783253 5.577976 2.472985 2.445295 6.279773 6.002652 1.411308 1.411382 0.000000 8.615691 4.144577 5.210221 4.400959 7.526250 5.942917 5.137400 2.408125 6.071683 5.404859 1.414305 2.851087 7.080002 6.535368 7.288571 0.000000 7.527832 4.170173 4.625546 5.222810 6.349034 4.324298 4.976690 2.404236 5.364093 5.755274 2.844074 1.415079 6.425871 6.759580 7.051277 2.458132 0.000000 3.218064 3.243363 2.788873 4.723977 1.381790 1.250611 2.568612 4.071497 1.512877 3.873994 5.394698 3.872458 2.553619 4.374022 3.859106 6.356019 5.140202 0.000000 8.519594 4.672821 5.439618 5.332824 7.469424 5.574353 5.565636 2.769905 6.218969 6.066046 2.451424 2.455919 7.227585 7.107324 7.627117 1.415084 1.415083 6.246217 0.000000 5.870692 2.864536 4.322148 2.480007 5.479367 5.381633 2.161734 3.718534 3.457169 1.094830 3.821172 4.850121 3.913284 2.199090 3.450733 5.042972 5.850935 4.729608 5.929360 0.000000 8.066806 2.900790 4.293835 2.460331 6.809269 5.865251 4.000233 2.171982 5.258174 4.010138 1.095090 3.461697 6.271693 5.295697 6.297858 2.204230 3.938289 5.839857 3.458852 3.359114 0.000000 5.829801 2.992689 2.913888 4.500383 4.199914 2.251781 3.635399 2.184385 3.661136 4.802220 3.470257 1.094367 4.870528 5.772942 5.799083 3.945323 2.194947 3.078857 3.455946 5.190178 4.352878 0.000000 5.069597 4.994859 6.181778 4.949952 6.104984 6.265099 3.413628 5.785203 3.955246 2.178650 6.017688 6.597479 3.432970 1.094158 2.173377 7.032668 7.527168 5.468087 7.718087 2.544787 5.713757 6.735736 0.000000 2.968853 5.796396 6.495383 6.354855 5.182615 5.550840 3.876560 6.623811 3.455612 3.439128 7.286617 6.994459 2.171722 2.179935 1.093380 8.237001 7.979996 4.724743 8.546269 4.363993 7.296087 6.767907 2.509280 0.000000 9.539377 4.997390 6.149731 4.962971 8.544055 7.017839 5.966638 3.406170 6.995416 6.040424 2.175046 3.945992 7.939805 7.135056 8.008532 1.094949 3.449941 7.383861 2.182541 5.529208 2.542578 5.040235 7.496651 8.921304 0.000000 7.735693 5.035330 5.258444 6.216733 6.638087 4.450218 5.718482 3.401412 5.880285 6.586436 3.938889 2.172649 6.881039 7.492577 7.619292 3.449617 1.094824 5.454509 2.182076 6.792288 5.033054 2.523596 8.300167 8.493389 4.353799 0.000000 9.387092 5.768143 6.496994 6.383743 8.459289 6.462674 6.614996 3.865377 7.223750 7.067789 3.441486 3.445154 8.174044 8.047202 8.550359 2.176746 2.177127 7.219242 1.095472 6.916090 4.366796 4.359970 8.609908 9.423735 2.509663 2.509626 0.000000 4.026362 4.528285 3.399282 5.898123 0.996073 2.422032 4.256552 5.538226 3.262581 5.541527 6.905797 5.230893 4.032646 6.006243 5.373677 7.873766 6.470783 1.958261 7.684368 6.338597 7.328345 4.276944 7.077036 6.103671 8.924379 6.633390 8.631193 0.000000 C13H9BrO4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.10569999999984 AuxInfo=1/0/N:19,16,17,14,11,12,15,10,8,13,7,9,18,1,5,6,3,4,2/E:(2,3)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:28BrSO1O1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;s2;s2;;;s2;s2;s7;s7;s8;s8;s1s9;s10;s13s14;s11;s12;s5s6s9;s16s17;s10;s11;s12;s14;s15;s16;s17;s19;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4896691 0.1623975 0.1537203 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9180 NPrTT= 46466 LenC2= 8307 LenP2D= 26755. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 217 RedAO= T EigKep= 6.07D-04 NBF= 217 NBsUse= 217 1.00D-06 EigRej= -1.00D+00 NBFU= 217 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 211 211 211 211 211 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1211.22111285593 -1210.50749380479 0.713619051137 -1211.45082190869 -0.943328103900 -1210.88088428525 0.569937623442 -1211.77229368512 -0.891409399875 -1211.78789108673 -0.015597401610 -1211.87067733740 -0.082786250672 -1211.87116478454 -0.000487447137 -1211.87195437067 -0.000789586127 -1211.87217898225 -0.000224611582 -1211.87219055515 -0.000011572904 -1211.87219229808 -0.000001742923 -1211.87219239710 -0.000000099026 -1211.87219240877 -0.000000011672 -1211.87219241271 -0.000000003935 -1211.87219241331 -0.000000000604 -1211.87219241348 -0.000000000163 -1211.87219241353 -0.000000000049 -1211.87219241352 0.000000000002 -1211.87219241 19 1.198137751152e+03 -5.845673653963e+03 1.932941794995e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=285086867. IVT= 162829 IEndB= 162829 NGot= 939524096 MDV= 659617237 LenX= 659617237 LenY= 659569707 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523595 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=284932722. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 23653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 85 vectors produced by pass 0 Test12= 1.19D-14 1.15D-09 XBig12= 4.57D+02 6.33D+00. AX will form 85 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.19D-14 1.15D-09 XBig12= 2.40D+02 3.64D+00. 84 vectors produced by pass 2 Test12= 1.19D-14 1.15D-09 XBig12= 9.83D-01 1.08D-01. 84 vectors produced by pass 3 Test12= 1.19D-14 1.15D-09 XBig12= 1.26D-03 3.17D-03. 77 vectors produced by pass 4 Test12= 1.19D-14 1.15D-09 XBig12= 3.89D-07 5.23D-05. 19 vectors produced by pass 5 Test12= 1.19D-14 1.15D-09 XBig12= 4.67D-11 7.42D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.15D-09 XBig12= 9.77D-15 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 436 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.490 11.219 192.664 -11.415 -5.440 135.045 418.710 67.703 456.426 -26.693 -17.389 273.667 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2193.100S Wed Dec 6 04:48:33 2017 -88.29904 -18.82635 -18.78709 -18.76689 -18.76627 -10.06667 -9.99898 -9.98064 -9.97769 -9.96486 -9.95281 -9.95163 -9.95039 -9.93848 -9.93516 -9.93434 -9.93348 -9.93267 -7.89092 -5.91080 -5.90888 -5.90798 -1.03736 -0.97176 -0.95719 -0.88115 -0.84007 -0.80868 -0.77903 -0.74289 -0.72201 -0.70758 -0.70438 -0.65426 -0.63008 -0.58428 -0.57511 -0.57276 -0.54940 -0.51202 -0.49692 -0.46911 -0.46675 -0.44632 -0.43924 -0.43323 -0.43029 -0.41571 -0.41416 -0.40341 -0.40114 -0.39193 -0.37812 -0.37632 -0.35963 -0.35189 -0.34832 -0.34340 -0.33080 -0.30724 -0.29137 -0.28119 -0.27393 -0.25992 -0.25783 -0.25504 -0.25202 -0.24499 -0.24265 -0.24044 -0.23764 -0.09978 -0.08762 -0.08639 -0.07710 -0.06735 -0.06325 -0.05719 -0.01609 -0.00466 0.00305 0.02056 0.04303 0.04928 0.05791 0.06527 0.07772 0.10003 0.10354 0.11500 0.12016 0.12335 0.12650 0.13659 0.15131 0.15626 0.17610 0.18511 0.20159 0.21288 0.22144 0.22988 0.23427 0.24202 0.24455 0.25473 0.26618 0.27503 0.28060 0.29506 0.30626 0.30848 0.31847 0.32684 0.32924 0.33173 0.34062 0.34232 0.34704 0.35576 0.36017 0.36076 0.36686 0.37447 0.37881 0.38258 0.38961 0.39518 0.40110 0.40686 0.41558 0.42743 0.43696 0.44178 0.44801 0.45236 0.46402 0.47056 0.47977 0.50055 0.50486 0.52093 0.56201 0.56649 0.57127 0.57333 0.58919 0.59923 0.60469 0.62280 0.63184 0.63755 0.65569 0.66613 0.67802 0.69859 0.70591 0.72561 0.73795 0.74237 0.76338 0.79194 0.79824 0.80501 0.84424 0.85246 0.86765 0.88116 0.89374 0.89774 0.91800 0.93550 0.94530 0.96283 0.98560 0.99741 1.01888 1.03894 1.06395 1.07485 1.09931 1.11784 1.13253 1.17210 1.17942 1.22396 1.26448 1.35850 1.40298 1.41764 1.46218 1.53734 1.67544 1.67882 5.06999 5.11713 5.18902 7.42703 7.90058 22.22358 22.26813 22.47695 22.50999 22.52711 22.53059 22.54083 22.60988 22.62447 22.64920 22.65723 22.75196 22.75908 41.41677 41.44442 41.47384 41.51807 191.71748 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Br S O O O O C C C C C C C C C C C C C H H H H H H H H H 0.056762 0.849578 -0.511588 -0.532622 -0.362193 -0.225718 -0.188704 -0.027214 0.425646 -0.222101 -0.276183 -0.238692 -0.306857 -0.215467 -0.186863 -0.207349 -0.219483 0.068649 -0.214901 0.295995 0.291885 0.315799 0.252564 0.261650 0.241698 0.244034 0.237532 0.394143 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br S O O O O C C C C C C C C C C C C C 0.056762 0.849578 -0.511588 -0.532622 0.031950 -0.225718 -0.188704 -0.027214 0.425646 0.073893 0.015701 0.077107 -0.306857 0.037097 0.074787 0.034349 0.024551 0.068649 0.022632 0.00000 -4.58262835e-02 1.41341536e-01 -1.98648748e+00 2.44490275e+02 1.12187932e+01 1.92664462e+02 -1.14154915e+01 -5.44000284e+00 1.35044710e+02 -6.8925 -4.1398 -0.0009 0.0007 0.0013 6.3181 29.0690 29.6574 49.3855 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.9674 29.6383 49.3490 76.7539 85.0099 114.8807 138.5149 150.8802 154.7057 170.2816 187.2079 202.5364 221.0554 247.5200 287.0565 315.8005 354.6951 375.6900 393.7354 404.2267 416.3139 442.7251 506.6657 535.9444 558.9445 570.0683 601.4925 605.5460 653.6565 687.3209 689.7574 696.3984 745.4561 749.6034 765.5583 789.9537 801.1498 854.9914 923.9256 929.1424 942.1372 974.9835 988.0921 989.2402 998.8321 1006.1920 1007.8239 1043.4797 1046.3232 1068.1132 1082.1396 1148.6915 1166.0197 1172.8892 1185.9782 1193.4750 1310.7163 1317.4587 1356.4454 1383.4890 1410.0549 1424.5824 1436.3580 1456.9314 1550.9364 1575.8612 1592.3398 1603.7651 1636.1587 3137.0083 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